BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

Abstract

BRUSELAS (balanced rapid and unrestricted server for extensive ligand-aimed screening) is a novel, highly efficient web software architecture for 3D shape and pharmacophore searches in of f the cuf f libraries. A wide panel of shape and pharmacophore similarity algorithms are combined to avoid unbiased results while yielding consensus scoring functions. To evaluate its reliability, BRUSELAS was tested against other similar servers (e.g., USR-VS, SwissSimilarity, ChemMapper) to search for potential antidiabetic drugs. A web tool is developed for users to customize their tasks and is accessible free of any charge or login at http://bio-hpc.eu/software/Bruselas. Source code is available on request.